4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine

C9H17ClF3N — CID 106139906

IUPAC4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
SMILESCC(C)(CCCl)CNCCC(F)(F)F
InChIInChI=1S/C9H17ClF3N/c1-8(2,3-5-10)7-14-6-4-9(11,12)13/h14H,3-7H2,1-2H3
InChIKeyWEOCNJJMSJUOKM-UHFFFAOYSA-N
MW231.69 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine

4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine (PubChem CID 106139906) has the molecular formula C9H17ClF3N and a molecular weight of 231.69 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
PubChem CID106139906
Molecular FormulaC9H17ClF3N
Molecular Weight231.69 g/mol
Exact Mass231.10
IUPAC Name4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
SMILESCC(C)(CCCl)CNCCC(F)(F)F
InChIInChI=1S/C9H17ClF3N/c1-8(2,3-5-10)7-14-6-4-9(11,12)13/h14H,3-7H2,1-2H3
InChIKeyWEOCNJJMSJUOKM-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)propan-1-amine
CID 115363475
4-chloro-2,2-dimethyl-N-[2-(trifluoromethoxy)ethyl]butan-1-amine
CID 106140213
4,4-dimethyl-5-(3,3,3-trifluoropropylamino)pentan-1-ol
CID 106147109
4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
CID 106140442
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide
CID 106143278
4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
CID 106140512
2-methoxy-2-methyl-N-(3,3,3-trifluoropropyl)propan-1-amine
CID 104760312
5-chloro-N-(3-fluoropropyl)-2,2-dimethylpentan-1-amine
CID 106140659
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106146106
4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine
CID 106140042
2-methyl-1-(3,3,3-trifluoropropylamino)pentan-2-ol
CID 106292541
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine (CID 106139906) is 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine is CC(C)(CCCl)CNCCC(F)(F)F.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine?
The InChIKey is WEOCNJJMSJUOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3N/c1-8(2,3-5-10)7-14-6-4-9(11,12)13/h14H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine?
4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine has a molecular weight of 231.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine is sourced from PubChem (CID 106139906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).